2-ethoxy-5-[2-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 768542
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CC(O)(CCC1)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCCC(C1)(C)O
• InChI: InChI=1S/C19H23N3O4/c1-3-26-16-6-5-13(11-14(16)17(23)24)15-7-9-20-18(21-15)22-10-4-8-19(2,25)12-22/h5-7,9,11,25H,3-4,8,10,12H2,1-2H3,(H,23,24)
• InChIKey: BIBDASKRQGRSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-[2-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.3159606
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8823096
• LogD (pH = 7.4): -0.5593134
• Log P: 2.0364952
• 摩尔折射率: 98.4708 cm^3
• 极化性: 38.25397 Å^3

Provided by Chembridge

• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.23